NSC781406
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MedKoo CAT#: 564415

CAS#: 1676893-24-5

Description: NSC781406 is a highly potent PI3K/mTOR dual inhibitor, exhibiting potent tumor growth inhibition in the hepatocellular carcinoma BEL-7404 xenograft model.

Chemical Structure

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NSC781406
CAS# 1676893-24-5
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 564415
Name: NSC781406
CAS#: 1676893-24-5
Chemical Formula: C29H27F2N5O5S2
Exact Mass: 627.14
Molecular Weight: 627.682
Elemental Analysis: C, 55.49; H, 4.34; F, 6.05; N, 11.16; O, 12.74; S, 10.22

Price and Availability

Size Price Availability Quantity
5mg USD 300 2 Weeks
10mg USD 550 2 Weeks
50mg USD 1150 2 Weeks
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Synonym: NSC-781406; NSC 781406; NSC781406

IUPAC/Chemical Name: 2,4-Difluoro-N-[2-methoxy-5-[4-[3-(4-methylsulfonylpiperazin-1-yl)prop-1-ynyl]quinolin-6-yl]pyridin-3-yl]benzenesulfonamide

InChi Key: BBRINJUWZRLWKK-UHFFFAOYSA-N

InChi Code: InChI=1S/C29H27F2N5O5S2/c1-41-29-27(34-43(39,40)28-8-6-23(30)18-25(28)31)17-22(19-33-29)21-5-7-26-24(16-21)20(9-10-32-26)4-3-11-35-12-14-36(15-13-35)42(2,37)38/h5-10,16-19,34H,11-15H2,1-2H3

SMILES Code: O=S(C1=CC=C(F)C=C1F)(NC2=CC(C3=CC=C4N=CC=C(C#CCN5CCN(S(=O)(C)=O)CC5)C4=C3)=CN=C2OC)=O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.03.00

More Info:

Product Data:
Product Data
Instruction:
View handling instruction
Biological target: NSC781406 is a highly potent PI3K and mTOR inhibitor with an IC50 of 2 nM for PI3Kα.
In vitro activity: Consistently, the proliferation ability of SW1990, Patu8988, BxPC-3, and CFPAC-1 cells reduced within 24 h after treatment with CC-223, NSC781406, and BGT226 inhibitors (Figures 2E,H). Colony formation assay confirmed that CC-223, NSC781406, and BGT226 inhibitors constrained the proliferation and clone formation of PANC-1 cells (Figures 3A,B). Reference: Front Pharmacol. 2020 Nov 11;11:580407. https://pubmed.ncbi.nlm.nih.gov/33343350/
In vivo activity: Compound 7k (NSC781406) was identified as a highly potent dual inhibitor, which exhibited potent tumor growth inhibition in the hepatocellular carcinoma BEL-7404 xenograft model. Compound 7k may be a potential therapeutic drug candidate for HCC. Reference: Bioorg Med Chem. 2016 Mar 1;24(5):957-66. https://pubmed.ncbi.nlm.nih.gov/26819001/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMF 10.0 15.93
DMSO 85.0 135.42
DMSO:PBS (pH 7.2) (1:4) 0.2 0.32

Preparing Stock Solutions

The following data is based on the product molecular weight 627.68 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Guo Y, Zhu H, Weng M, Zhang H, Wang C, Sun L. CC-223, NSC781406, and BGT226 Exerts a Cytotoxic Effect Against Pancreatic Cancer Cells via mTOR Signaling. Front Pharmacol. 2020 Nov 11;11:580407. doi: 10.3389/fphar.2020.580407. PMID: 33343350; PMCID: PMC7741184. 2. Chen Y, Zhang L, Yang C, Han J, Wang C, Zheng C, Zhou Y, Lv J, Song Y, Zhu J. Discovery of benzenesulfonamide derivatives as potent PI3K/mTOR dual inhibitors with in vivo efficacies against hepatocellular carcinoma. Bioorg Med Chem. 2016 Mar 1;24(5):957-66. doi: 10.1016/j.bmc.2016.01.008. Epub 2016 Jan 6. PMID: 26819001.
In vitro protocol: 1. Guo Y, Zhu H, Weng M, Zhang H, Wang C, Sun L. CC-223, NSC781406, and BGT226 Exerts a Cytotoxic Effect Against Pancreatic Cancer Cells via mTOR Signaling. Front Pharmacol. 2020 Nov 11;11:580407. doi: 10.3389/fphar.2020.580407. PMID: 33343350; PMCID: PMC7741184.
In vivo protocol: 1. Chen Y, Zhang L, Yang C, Han J, Wang C, Zheng C, Zhou Y, Lv J, Song Y, Zhu J. Discovery of benzenesulfonamide derivatives as potent PI3K/mTOR dual inhibitors with in vivo efficacies against hepatocellular carcinoma. Bioorg Med Chem. 2016 Mar 1;24(5):957-66. doi: 10.1016/j.bmc.2016.01.008. Epub 2016 Jan 6. PMID: 26819001.

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1: Chen Y, Zhang L, Yang C, Han J, Wang C, Zheng C, Zhou Y, Lv J, Song Y, Zhu J. Discovery of benzenesulfonamide derivatives as potent PI3K/mTOR dual inhibitors with in vivo efficacies against hepatocellular carcinoma. Bioorg Med Chem. 2016 Mar 1;24(5):957-66. doi: 10.1016/j.bmc.2016.01.008. Epub 2016 Jan 6. PubMed PMID: 26819001.